mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine > Class Template Reference

Documentation

template<typename Tile, typename ComputeTile = Tile, typename Engine = libint2::Engine>
class mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >

Builds integrals from an array of bases and an integral engine pool.

Parameters

Op	is a function or functor that takes a Tile&& and returns a Tile object. The simplest type of Op is simply the following: auto op = [](Tile && t){ return std::move(t) };

Public Types
using	Op = std::function< Tile(ComputeTile &&)>
using	range_type = typename ComputeTile::range_type

Public Member Functions
	IntegralBuilder (ShrPool< Engine > shr_epool, const BasisShrVector &bases, std::shared_ptr< Screener > screen, Op op, std::function< shellpair_data_accessor_t(const Basis *, const Basis *)> make_shellpair_data_accessor={}, std::shared_ptr< const math::PetiteList > plist=math::PetiteList::make_trivial())
	Constructor which copies all shared_ptr members. More...
virtual	~IntegralBuilder ()
const auto &	bases () const
template<typename Idx >
Tile	operator() (Idx &&idx, range_type range={})
	Compute a tile corresponding to the given cluster shellset. More...
template<typename Idx >
Tile	integrals (Idx &&idx, range_type range={})
	Compute a tile corresponding to the given cluster shellset. More...
template<libint2::Operator libint2_oper, typename Idx >
std::array< ComputeTile, libint2::operator_traits< libint2_oper >::nopers >	integrals (Idx &&idx, range_type range={})
	This computes an std::array of integrals for operators that have nopers components, e.g. multipole moments, geometrical derivatives, etc. Note that only one tile is computed for each component, and all nopers tiles share the same index and range. More...
Tile	op (ComputeTile &&tensor)

Member Typedef Documentation

Op

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

using mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::Op = std::function<Tile(ComputeTile &&)>

range_type

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

using mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::range_type = typename ComputeTile::range_type

Constructor & Destructor Documentation

IntegralBuilder()

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::IntegralBuilder ( ShrPool< Engine >  shr_epool, const BasisShrVector &  bases, std::shared_ptr< Screener >  screen, Op  op, std::function< shellpair_data_accessor_t(const Basis *, const Basis *)>  make_shellpair_data_accessor = {}, std::shared_ptr< const math::PetiteList >  plist = math::PetiteList::make_trivial()  )

inline

Constructor which copies all shared_ptr members.

Parameters

shr_epool	a shared pointer to an IntegralTSPool
bases	a vector of shared_ptr's to Basis
screen	a shared pointer to a Screener type
op	a thread-safe function or functor that takes a rvalue to Tile and returns a Tile object.
make_shellpair_data_accessor	a functor that makes shellpair data accessors; such accessors are to accept basis function indices, rather than shell indices
plist	the PetiteList object describing the symmetry properties of the set of AO integrals

~IntegralBuilder()

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

virtual mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::~IntegralBuilder ( )

inlinevirtual

Member Function Documentation

bases()

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

const auto& mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::bases ( ) const

inline

Bases accessor

Returns

bases

integrals() [1/2]

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

template<typename Idx >

Tile mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::integrals ( Idx &&  idx, range_type  range = {}  )

inline

Compute a tile corresponding to the given cluster shellset.

Template Parameters

Idx	an integer range type

Parameters

idx	the indices of shell clusters for each dimension, given as a range of integers of size equal to or greater than the order of bases.
range	the Range object to use to construct tile; if not given, will be computed assuming the function indices in the basis start at 0

Returns

the Tile object contaning the cluster shellset of integrals

integrals() [2/2]

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

template<libint2::Operator libint2_oper, typename Idx >

std::array<ComputeTile, libint2::operator_traits<libint2_oper>::nopers> mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::integrals ( Idx &&  idx, range_type  range = {}  )

inline

This computes an std::array of integrals for operators that have nopers components, e.g. multipole moments, geometrical derivatives, etc. Note that only one tile is computed for each component, and all nopers tiles share the same index and range.

Template Parameters

libint2_oper

libint2 operator type

Parameters

idx	index of the target tile
range	the Range object to use to construct tile; if not given, will be computed assuming the function indices in the basis start at 0

Returns

the Tile object contaning the cluster shellset of integrals

op()

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

Tile mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::op ( ComputeTile &&  tensor )

inline

operator()()

template<typename Tile , typename ComputeTile = Tile, typename Engine = libint2::Engine>

template<typename Idx >

Tile mpqc::lcao::gaussian::IntegralBuilder< Tile, ComputeTile, Engine >::operator() ( Idx &&  idx, range_type  range = {}  )

inline

Compute a tile corresponding to the given cluster shellset.

Template Parameters

Idx	an integer range type

Parameters

idx	the indices of shell clusters for each dimension, given as a range of integers of size equal to or greater than the order of bases.
range	the Range object to use to construct tile; if not given, will be computed assuming the function indices in the basis start at 0

Returns

the Tile object containing the cluster shellset of integrals

---

The documentation for this class was generated from the following file:

• mpqc/chemistry/qc/lcao/integrals/integral_builder.h